1-methyl-4-{[4-nitro-2-(trifluoromethyl)phenyl]methyl}piperazine

• ChemBase ID: 289975
• Molecular Formular: C13H16F3N3O2
• Molecular Mass: 303.2802496
• Monoisotopic Mass: 303.11946143
• SMILES: FC(c1cc([N+](=O)[O-])ccc1CN1CCN(C)CC1)(F)F
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C13H16F3N3O2/c1-17-4-6-18(7-5-17)9-10-2-3-11(19(20)21)8-12(10)13(14,15)16/h2-3,8H,4-7,9H2,1H3
• InChIKey: LIHFIIDGPWSVCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{[4-nitro-2-(trifluoromethyl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-methyl-4-{[4-nitro-2-(trifluoromethyl)phenyl]methyl}piperazine
• Synonyms: 1-Methyl-4-(4-nitro-2-(trifluoromethyl)benzyl)piperazine

Database IDs

• CAS Number: 694499-24-6
• PubChem SID: 180675506
• PubChem CID: 46838906

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22290659
• LogD (pH = 7.4): 1.9704899
• Log P: 2.5795949
• Molar Refractivity: 72.945 cm^3
• Polarizability: 26.72928 Å^3
• Polar Surface Area: 49.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%